
 CHEMBL3597076

263265  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3597076

>  <PubChem CID>
122183211

>  <Formula>
C83H134N20O26

>  <Molecular Weight>
1828.099000

>  <IUPAC Name>
(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
-6.6

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
29

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N(C)C(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C83H134N20O26/c1-42(2)31-54(69(88)115)97-78(124)58(41-128-81-68(114)67(113)66(112)60(40-104)129-81)100-74(120)52(22-16-18-30-85)96-76(122)55(32-43(3)4)98-71(117)46(8)93-73(119)51(21-15-17-29-84)95-75(121)53(27-28-65(110)111)101-82(127)83(9,10)102-79(125)56(33-44(5)6)99-77(123)57(36-61(87)106)94-63(108)38-89-62(107)37-90-80(126)59(35-47-19-13-12-14-20-47)103(11)64(109)39-91-70(116)45(7)92-72(118)50(86)34-48-23-25-49(105)26-24-48/h12-14,19-20,23-26,42-46,50-60,66-68,81,104-105,112-114H,15-18,21-22,27-41,84-86H2,1-11H3,(H2,87,106)(H2,88,115)(H,89,107)(H,90,126)(H,91,116)(H,92,118)(H,93,119)(H,94,108)(H,95,121)(H,96,122)(H,97,124)(H,98,117)(H,99,123)(H,100,120)(H,101,127)(H,102,125)(H,110,111)/t45-,46+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,66-,67+,68-,81-/m1/s1

>  <InChI Key>
AJDLJFJVFRRIGJ-ASWDCKRBSA-N

